CID 15957813

Schembl6087265

Structural Information

Molecular Formula
C22H23N5O3
SMILES
CC1=CC(=CC(=C1)OC2=C(C(=O)NC(=O)N2CN3C4=CC=CC=C4N=N3)C(C)C)C
InChI
InChI=1S/C22H23N5O3/c1-13(2)19-20(28)23-22(29)26(12-27-18-8-6-5-7-17(18)24-25-27)21(19)30-16-10-14(3)9-15(4)11-16/h5-11,13H,12H2,1-4H3,(H,23,28,29)
InChIKey
HNGRGJCPHMUWQL-UHFFFAOYSA-N
Compound name
1-(benzotriazol-1-ylmethyl)-6-(3,5-dimethylphenoxy)-5-propan-2-ylpyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

405.18008 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.18736 201.1
[M+Na]+ 428.16930 212.9
[M-H]- 404.17280 205.9
[M+NH4]+ 423.21390 207.4
[M+K]+ 444.14324 205.0
[M+H-H2O]+ 388.17734 189.3
[M+HCOO]- 450.17828 216.9
[M+CH3COO]- 464.19393 210.0
[M+Na-2H]- 426.15475 201.3
[M]+ 405.17953 206.5
[M]- 405.18063 206.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe